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- Double-bond stereo
2-[(E)-Benzylideneamino]benzamide
c1ccc(cc1)/C=N/c2ccccc2C(=O)N
InChI=1S/C14H12N2O/c15-14(17)12-8-4-5-9-13(12)16-10-11-6-2-1-3-7-11/h1-10H,(H2,15,17)/b16-10+
WTYSPZVEJRBEAA-MHWRWJLKSA-N
CSID:695126, http://www.chemspider.com/Chemical-Structure.695126.html (accessed 02:26, Aug 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.49 (Adapted Stein & Brown method) Melting Pt (deg C): 155.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-007 (Modified Grain method) Subcooled liquid VP: 4.62E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 710.9 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 749.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.924E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -8.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.732 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9790 Biowin2 (Non-Linear Model) : 0.9868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6714 (weeks-months) Biowin4 (Primary Survey Model) : 3.7345 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2358 Biowin6 (MITI Non-Linear Model): 0.1520 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3394 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000616 Pa (4.62E-006 mm Hg) Log Koa (Koawin est ): 10.732 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00487 Octanol/air (Koa) model: 0.0132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.15 Mackay model : 0.28 Octanol/air (Koa) model: 0.514 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.6849 E-12 cm3/molecule-sec Half-Life = 1.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.253 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6625 Log Koc: 3.821 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.799 (BCF = 6.292) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 4.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.17E+007 hours (9.043E+005 days) Half-Life from Model Lake : 2.368E+008 hours (9.865E+006 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00048 26.5 1000 Water 24 900 1000 Soil 76 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.4e+003 hr
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